Table 5 Binding affinities and interaction profiles of prometryn with selected macromolecules.
From: The role of Lavandula stoechas L. extract in enhancing tolerance to prometryn toxicity
Macromolecule | Free energy of binding (kcal/mol) | Inhibition constant (Ki) | Hydrogen bond interactions | Hydrophobic interactions |
|---|---|---|---|---|
Tubulin alpha-1B chain | − 6.81 | 10.16 µM | GLU71 (× 2) | – |
Tubulin beta chain | − 6.83 | 9.9 µM | GLU181 (× 2) TYR222 | CYS12 TYR222 (× 2) |
DNA topoisomerase I | − 4.92 | 248.28 µM | ASP500 (× 2) GLU510 (× 2) | LEU530 (× 2) HIS511 (× 2) |
DNA topoisomerase II | − 4.90 | 254.86 µM | ASP541 (× 3) GLU461 (× 2) | ALA46 LEU616 HIS759 |
Glutamate-1-semialdehyde aminotransferase 3 | − 4.57 | 444.65 µM | ALA301 GLU123 (× 2) THR303 | ALA301 |
Protochlorophyllide reductase | − 4.56 | 457.29 µM | GLY15 ASN86 (× 2) | VAL14 (× 2) ALA88 VAL223 (× 2) LEU228 (× 3) LYS193 LEU139 PHE229 |
